Skip to main content


  • Oral presentation
  • Open Access

Crystal structures of moderately complex organic molecules are predictable

  • 1 and
  • 1
Chemistry Central Journal20093 (Suppl 1) :O13

  • Published:


  • Density Functional Theory
  • Paracetamol
  • Density Functional Theory Calculation
  • Lattice Energy
  • Blind Test

A comprehensive computational strategy for the prediction of crystal structures is presented that has scored an unprecedented 4 in 4 success rate at the 2007 international Crystal-Structure Prediction Blind Test [1]. Key components of the new approach, implemented in the GRACEsoftware package, are a dispersion-corrected Density Functional Theory (DFT) method developed in-house for the accurate calculation of lattice energies [2], a robust procedure for the parameterisation of non-transferable force fields on a per molecule basis [2], and a novel approach for crystal-structure generation. The dispersion-corrected DFT method combines DFT calculations by means of the VASPprogram with an empirical Van der Waals correction; it is used for the final lattice energy ranking and acts as a reference standard for force-field parameterisation. A tailor-made force field is derived for each molecule to be considered and used for crystal-structure generation as well as for the preparation of second derivative matrices for the final lattice-energy optimisations with the dispersion-corrected DFT method. Based on the known statistical deviation between the tailor-made force field and the dispersion-corrected DFT method, it is possible to select a shortlist of crystal structures from a small energy window for the final lattice-energy optimisations and ranking of the predicted crystal structures with the dispersion-corrected DFT method. In addition to the Blind Test results, validation studies for 15 organic molecules are presented, including ethane, ethylene, acetylene, methanol, urea, acetic acid, cyclohexane-1,4-dione, paracetamol, previous Blind Test molecules I to VI and a pharmaceutical compound for which crystal structures have been predicted in a blind test fashion. 17 out of the 18 experimentally observed crystal forms of these molecules are found among the first two most stable predicted crystal structures.

Authors’ Affiliations

Avant-garde Materials Simulation Deutschland GmbH, Merzhauserstr. 177, 79100 Freiburg im Breisgau, Germany


  1. Neumann MA, Leusen FJJ, Kendrick J: Angew Chem Int Ed. 2008, 47: 2427-2430. 10.1002/anie.200704247.View ArticleGoogle Scholar
  2. Neumann MA, Perrin M-A: J Phys Chem B. 2005, 109: 15531-15541. 10.1021/jp050121r.View ArticleGoogle Scholar
  3. Neumann MA: J Phys Chem. 2008.Google Scholar


© Streek and Neumann; licensee BioMed Central Ltd. 2009

This article is published under license to BioMed Central Ltd.